ReadMe.txt



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GENERAL INFORMATION

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1. Title of Dataset:Electronic structure data for triplet A´ and A´´ N2O 

Location: Data Repository for U of M (DRUM)

Permanent handle:  http://hdl.handle.net/11299/216938

Date of deposit: October 15, 2020  



2. Author Information

Principal Investigator Contact Information
        Name: Donald G. Truhlar
        Institution: University of Minnesota
        Address: 139 Smith Hall, 207 Pleasant St SE, Minneapolis, MN 55455-0431
        Email: truhlar@umn.edu
        ORCID: 0000-0002-7742-7294

    Associate or Co-investigator Contact Information
        Name: Zoltan Varga
        Institution: University of Minnesota
        Address:J-12, 139 Smith Hall, 207 Pleasant St SE, Minneapolis, MN 55455-0431
        Email: zvarga@umn.edu
        ORCID: 0000-0002-9324-798X

    Associate or Co-investigator Contact Information
        Name: Wei Lin
        Institution at time work was done: University of Minnesota
        ORCID: 0000-0002-5046-4765

    Associate or Co-investigator Contact Information
        Name: Guoliang Song
        Institution at time work was done: University of Minnesota
        ORCID: 0000-0003-0445-5996

    Associate or Co-investigator Contact Information
        Name: Yuliya Paukku
        Institution at time work was done: University of Minnesota
        ORCID: 0000-0002-2621-4037


3. Abstract

This dataset constitutes the electronic structure data that was fitted to obtain global reactive potential energy surfaces for Born-Oppenheimer collisions of oxygen atoms with nitrogen molecules. In particular it contains data for the lowest-energy 3A´ and 3A´´ PESs for the high-energy reaction N2(X 1Σ) + O(3P) → NO(X 2Π) + N(4S); these potential energy surfaces can serve to generate forces for dynamics calculations. The data was obtained by multireference configuration interaction (MRCI) calculations that were improved by a dynamically scaled external correlation. The MRCI calculations are based on wave functions obtained from state-averaged complete active space self-consistent field calculations for 2280 geometries for the three lowest 3A´´ states and for 2298 geometries for the three lowest 3A´ states. The lowest-energy 3A´ and 3A´´ state at each of these geometries was then improved by applying the dynamically scaled external correlation (DSEC) method to all MRCI points.

4. References
Creation of the data:

“Global Triplet Potential Energy Surfaces for the N2(X 1Σ) + O(3P) → NO(X 2Π) + N(4S) Reaction,” W. Lin, Z. Varga, G. Song, Y. Paukku, and D. G. Truhlar, Journal of Chemical Physics 144, 024309/1-11 (2016). doi.org/10.1063/1.4938241

Followup work: 
“A Quasiclassical Trajectory Study of the N2(X 1Σ) + O(3P) → NO(X 2Π) + N(4S) Reaction,” W. Lin, R. Meana-Pañeda, Z. Varga, and D. G. Truhlar, Journal of Chemical Physics 144, 234314/1-10 (2016). doi.org/10.1063/1.4954042

5. Date range of data collection 2014-2015

6. Geographic location of data collection (where was data collected?): Minneapolis, MN

7. Funding agency: This work was sponsored by the Air Force Office of Scientific Research (AFOSR) under MURI Grant No. FA9550-10-1-0563.

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SHARING/ACCESS INFORMATION
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1. Licenses/restrictions placed on the data: CC BY 4.0

2. Links to publications that cite or use the data:

      “Global triplet potential energy surfaces for the N2(X 1Σ) + O(3P) → NO(X 2Π) + N(4S) reaction” W. Lin, Z. Varga, G. Song, Y. Paukku, and D. G. Truhlar, Journal of Chemical Physics 144, 024309/1-12 (2016). doi.org/10.1063/1.4938241.

3. Links to other publicly accessible locations of the data: -NA-

4. Links/relationships to ancillary data sets: -NA-

5. Was data derived from another source? No

6. Recommended citation for the data: Lin, Wei; Varga, Zoltan; Song, Guoliang; Paukku, Yuliya; Truhlar, Donald G. (2020). Electronic structure data for 3A´ and 3A´´ N2O. Retrieved from the Data Repository for the University of Minnesota, https://doi.org/10.13020/c66z-2z26.

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DATA & FILE OVERVIEW
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1. File List 

1.A. Filename: ReadMe.txt       
Short description: This file

1.B. Filename: N2O_3Ap_dataset.txt      
Short description: File contains electronic structure energies (in kcal/mol) at 2298 geometry points of triplet A´ symmetry for N2O. Each geometry is specified by the internuclear distances of the three atoms in Å.        

1.C. Filename: N2O_3App_dataset.txt
Short description: File contains electronic structure energies (in kcal/mol) at 2280 geometry points of triplet A´´ symmetry of N_2O. Each geometry is specified by the internuclear distances of the three atoms in Å.  

2. Are there multiple versions of the dataset? No

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METHODOLOGICAL INFORMATION
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For a description of methods used for generation of the data, see “Global Triplet Potential Energy Surfaces for the N2(X 1Σ) + O(3P) → NO(X 2Π) + N(4S) Reaction,” W. Lin, Z. Varga, G. Song, Y. Paukku, and D. G. Truhlar, Journal of Chemical Physics 144, 024309/1-11 (2016). doi.org/10.1063/1.4938241

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DATA-SPECIFIC INFORMATION FOR: N2O_3Ap_dataset.txt
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1. The data for each geometry is in a single line: 

    r(O-N_1) [in Å], r(O-N_2) [in Å], r(N_1-N_2) [in Å], Energy [in kcal/mol]

    Due to permutation invariance, the order of the two NO distances [r(O-N_1) and r(O-N_2)] is interchangeable.

2. Number of geometries: 2298
Final update of data was made on Aug. 19. 2015

3. Information of electronic structure calculations:
All points were calculated by the MRCI method for the ground state, where the core electrons were not correlated. The MRCI calculations are based on the DW-SA(3)-CASSCF(10e/9o) method for the three lowest-energy A´ states with the maug-cc-pVTZ basis set, using the Molpro computer program. 
The energies were modified with the DSEC correction, for details of these calculations see: W. Lin, Z. Varga, G. Song, Y. Paukku, and D. G. Truhlar, J. Chem. Phys. 144, 024309/1-12 (2016).

4. Information of reference energy:
Because the fitting used the four-body fitting formula, the zero of energy for this three-body potential corresponds to infinitely separated  N_2(r_e) and O_2(r_e) molecules. The three-body N_2O potential corresponds to a four-body (N_2O) + O system, where the O atom is very far away from the three atoms of (N_2O). 

5. Conversion factors:
Use the following conversion factors when manipulating this data: 

   1 bohr = 0.52917721092d0 Å

   1 hartree = 627.509474d0 kcal/mol

   1 kcal/mol = 0.159360144d-2 hartree

   1 hartree/bohr = 1185.82105d0 kcal mol^-1 Å^-1 

   1 kcal mol^-1 Å^-1 = 0.843297564E-3 hartree/bohr

These conversion factors are from the CRC Handbook of Chemistry and Physics, 94th edition, 2013-2014, Section 1, "CODATA recommended values of the fundamental physical constants: 2010",

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DATA-SPECIFIC INFORMATION FOR: N2O_3App_dataset.txt
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1. The data for each geometry is in a single line:
same as for N2O_3Ap_dataset.txt

2. Number of geometries: 2280
Final update of data was made on Aug. 19. 2015

3. Information of electronic structure calculations:
All points were calculated by the MRCI method for the ground state, where the core electrons were not correlated. The MRCI calculations are based on the DW-SA(3)-CASSCF(10e/9o) method for the three lowest-energy A" states with the maug-cc-pVTZ basis set, using the Molpro computer program. 
The energies were modified with the DSEC correction, for details of these calculations see: W. Lin, Z. Varga, G. Song, Y. Paukku, and D. G. Truhlar, J. Chem. Phys. 144, 024309/1-12 (2016).

4. Information of reference energy:
Same as for N2O_3Ap_dataset.txt

5. Conversion factors:
same as for N2O_3Ap_dataset.txt

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ACKNOWLEDGMENTS
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The authors are grateful to Wanda Marsolek for assistance in curating the dataset.
The calculation, collection, and deposit of this data set were supported in part by the Air Force Office of Scientific Research.